logFile LEaP-job18.log verbosity 2 NAIB = loadmol2 ../6-Charges-2conf-RBRA-4-INTER-MCC1/Mol_MM1/Mol_m2-o1-mm1.mol2 charge NAIB # set general information set NAIB name "NAIB" # head = null set NAIB tail NAIB.1.C set NAIB.1 connect0 NAIB.1.N set NAIB.1 connect1 NAIB.1.C set NAIB.1 restype protein set NAIB.1 name "NAIB" # set FF atom types set NAIB.1.N type N3 set NAIB.1.H1 type H set NAIB.1.H2 type H set NAIB.1.H3 type H set NAIB.1.CA type CT set NAIB.1.CB1 type CT set NAIB.1.HB11 type HC set NAIB.1.HB12 type HC set NAIB.1.HB13 type HC set NAIB.1.CB2 type CT set NAIB.1.HB21 type HC set NAIB.1.HB22 type HC set NAIB.1.HB23 type HC set NAIB.1.C type C set NAIB.1.O type O # save the OFF library saveoff NAIB NAIB.off # quit